General Information of the Compound
| Compound ID |
CP0417221
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| Compound Name |
US9518064, Example 90
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| Structure |
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| Formula |
C27H21N3O5S
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| Molecular Weight |
499.548
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| Canonical SMILES |
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)-c3ccc(O)cc3)cc(OC)cc2o1
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| InChI |
InChI=1S/C27H21N3O5S/c1-32-20-11-23(34-15-16-4-3-5-18(10-16)17-6-8-19(31)9-7-17)21-13-25(35-24(21)12-20)22-14-30-26(28-22)36-27(29-30)33-2/h3-14,31H,15H2,1-2H3
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| InChIKey |
PNUKGAVOADJQSO-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound